Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
20.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.77, Jaccard 0.45
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.817 kcal/mol/HA)
✓ Good fit quality (FQ -7.71)
✓ Good H-bonds (3 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ High strain energy (20.2 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-22.868
kcal/mol
LE
-0.817
kcal/mol/HA
Fit Quality
-7.71
FQ (Leeson)
HAC
28
heavy atoms
MW
372
Da
LogP
5.11
cLogP
Final rank
3.6534
rank score
Inter norm
-0.889
normalised
Contacts
19
H-bonds 7
Interaction summary
HBD 2
HBA 1
HY 8
PI 1
CLASH 2
Interaction summary
HBD 2
HBA 1
HY 8
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 10 | Native recall | 0.77 |
| Jaccard | 0.45 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 385 | 1.2860520499306085 | -0.813745 | -15.6987 | 9 | 17 | 0 | 0.00 | - | - | no | Open |
| 319 | 1.9323249343972482 | -1.23626 | -33.0227 | 6 | 15 | 0 | 0.00 | - | - | no | Open |
| 345 | 2.215341088437669 | -1.04016 | -25.1848 | 7 | 17 | 0 | 0.00 | - | - | no | Open |
| 346 | 3.1777867617016966 | -1.14625 | -27.2467 | 9 | 16 | 0 | 0.00 | - | - | no | Open |
| 338 | 3.2462078515503885 | -0.921637 | -21.1922 | 4 | 16 | 0 | 0.00 | - | - | no | Open |
| 354 | 3.5510777675708924 | -0.838749 | -16.1268 | 5 | 15 | 0 | 0.00 | - | - | no | Open |
| 455 | 3.653448925064978 | -0.888525 | -22.8681 | 7 | 19 | 10 | 0.77 | - | - | no | Current |
| 339 | 3.8969988921781593 | -0.848867 | -11.9956 | 10 | 17 | 0 | 0.00 | - | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.868kcal/mol
Ligand efficiency (LE)
-0.8167kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.710
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
372.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.11
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
82.33kcal/mol
Minimised FF energy
62.17kcal/mol
SASA & burial
✓ computed
SASA (unbound)
650.3Ų
Total solvent-accessible surface area of free ligand
BSA total
522.9Ų
Buried surface area upon binding
BSA apolar
418.9Ų
Hydrophobic contacts buried
BSA polar
104.1Ų
Polar contacts buried
Fraction buried
80.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2959.4Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1569.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)